CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194829 (108014)

Formula C₁₀H₇N₃

MW 169.19

InChIKey FMURBLXVPMFBMG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.72

logP 1.74398

PSA 41.61

MR 48.279

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.66809

PM7_Total_Energy_ev -1878.9276

PM7_Electronic_Energy_ev -10181.18786

PM7_Dipole_Debye 6.02972

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.527

PM7_LUMO_Energy_ev -1.16

PM7_COSMO_Area_square_ang 200.14

PM7_COSMO_Volue_cubic_ang 204.35

PM7_Electron_Affinity_ev 1.16

PM7_Ionization_Energy_ev 9.527

PM7_Energy_Gap_ev 8.367

PM7_Global_Hardness_ev 4.1835

PM7_Global_Softness_ev 0.2390343014222541

PM7_Chemical_Potential_ev -5.3435

PM7_Electronigativity_ev 5.3435

PM7_Back_Donation_Energy_ev -1.045875

PM7_Electrophilicity_ev 3.4125722779968926

OPENEYE_Name 2-pyrazol-1-ylbenzonitrile

SMILES C(#N)c1ccccc1n2cccn2

Canonical_SMILES N#Cc1ccccc1n1cccn1

InChI 1/C10H7N3/c11-8-9-4-1-2-5-10(9)13-7-3-6-12-13/h1-7H

InChI_3D 1S/C10H7N3/c11-8-9-4-1-2-5-10(9)13-7-3-6-12-13/h1-7H

AuxInfo 1/0/N:2,3,6,4,5,7,8,1,9,10,11,12,13/rA:20nCCCCCCCCCCNNNHHHHHHH/rB:;d2;s2;s3;;s6;d6;s1d4;d5s9;t1;d7;s8s10s12;s2;s3;s4;s5;s6;s7;s8;/rC:1.7407,2.9135,0;4.1777,1.8781,0;3.9712,.8996,0;3.4374,2.5504,0;3.0148,.5903,0;;-.3065,.9518,0;1.0015,0,0;2.4809,2.2411,0;2.2648,1.2595,0;1.0005,3.5858,0;.5008,1.5426,0;1.3133,.9518,0;4.6534,2.0319,0;4.3428,.565,0;3.5427,3.0392,0;2.9116,.101,0;-.2944,-.4041,0;-.7821,1.1061,0;1.2949,-.4049,0;

Duplicates ChEBI194829

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194829.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194829.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194829.sdf

Formula	C₁₀H₇N₃
MW	169.19
InChIKey	FMURBLXVPMFBMG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.72
logP	1.74398
PSA	41.61
MR	48.279
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.66809
PM7_Total_Energy_ev	-1878.9276
PM7_Electronic_Energy_ev	-10181.18786
PM7_Dipole_Debye	6.02972
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.527
PM7_LUMO_Energy_ev	-1.16
PM7_COSMO_Area_square_ang	200.14
PM7_COSMO_Volue_cubic_ang	204.35
PM7_Electron_Affinity_ev	1.16
PM7_Ionization_Energy_ev	9.527
PM7_Energy_Gap_ev	8.367
PM7_Global_Hardness_ev	4.1835
PM7_Global_Softness_ev	0.2390343014222541
PM7_Chemical_Potential_ev	-5.3435
PM7_Electronigativity_ev	5.3435
PM7_Back_Donation_Energy_ev	-1.045875
PM7_Electrophilicity_ev	3.4125722779968926
OPENEYE_Name	2-pyrazol-1-ylbenzonitrile
SMILES	C(#N)c1ccccc1n2cccn2
Canonical_SMILES	N#Cc1ccccc1n1cccn1
InChI	1/C10H7N3/c11-8-9-4-1-2-5-10(9)13-7-3-6-12-13/h1-7H
InChI_3D	1S/C10H7N3/c11-8-9-4-1-2-5-10(9)13-7-3-6-12-13/h1-7H
AuxInfo	1/0/N:2,3,6,4,5,7,8,1,9,10,11,12,13/rA:20nCCCCCCCCCCNNNHHHHHHH/rB:;d2;s2;s3;;s6;d6;s1d4;d5s9;t1;d7;s8s10s12;s2;s3;s4;s5;s6;s7;s8;/rC:1.7407,2.9135,0;4.1777,1.8781,0;3.9712,.8996,0;3.4374,2.5504,0;3.0148,.5903,0;;-.3065,.9518,0;1.0015,0,0;2.4809,2.2411,0;2.2648,1.2595,0;1.0005,3.5858,0;.5008,1.5426,0;1.3133,.9518,0;4.6534,2.0319,0;4.3428,.565,0;3.5427,3.0392,0;2.9116,.101,0;-.2944,-.4041,0;-.7821,1.1061,0;1.2949,-.4049,0;
Duplicates	ChEBI194829
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194829.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194829.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194829.sdf